Recent Papers - Machine Learning Special Issue
Reviews/Accounts - last 5 years
In vitro and in silico larvicidal activity of pyrimidine derivatives decreases by an electron-withdrawing group in R1 and increases when it is replaced by an aromatic ring activator group. QSAR models using MLR and PLS with descriptors generated from Dragon and VolSurf+ confirmed that the three-dimensional structure of molecules, steric properties, hydrophobic polar surface area, log partition (logP) and a simple pattern of substituent groups in the pyrimidine derivatives are responsible for the larvicidal activity of the pyrimidine derivatives. Details are presented in the Article Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti by Zenaide S. Monte, Daniela M. A. F. Navarro, Júlio C. R. O. F. Aguiar, Jessica S. Nascimento, Marcus T. Scotti, Luciana Scotti, Renata P. C. Barros, Aline C. S. Santos, Valéria R. A. Pereira, Emerson P. S. Falcão and Sebastião J. Melo on page 1531.
Zenaide S. Monte ; Daniela M. A. F. Navarro; Júlio C. R. O. F. Aguiar; Jessica S. Nascimento; Marcus T. Scotti ; Luciana Scotti; Renata P. C. Barros; Aline C. S. Santos; Valéria R. A. Pereira; Emerson P. S. Falcão; Sebastião J. Melo
How to cite this articleIn vitro and in silico larvicidal activity of pyrimidine derivatives decreases by an electron-withdrawing group in R1 and increases when it is replaced by an aromatic ring activator group. QSAR models using MLR and PLS with descriptors generated from Dragon and VolSurf+ confirmed that the three-dimensional structure of molecules, steric properties, hydrophobic polar surface area, log partition (logP) and a simple pattern of substituent groups in the pyrimidine derivatives are responsible for the larvicidal activity of the pyrimidine derivatives. Details are presented in the Article Pyrimidine Derivatives: QSAR Studies of Larvicidal Activity against Aedes aegypti by Zenaide S. Monte, Daniela M. A. F. Navarro, Júlio C. R. O. F. Aguiar, Jessica S. Nascimento, Marcus T. Scotti, Luciana Scotti, Renata P. C. Barros, Aline C. S. Santos, Valéria R. A. Pereira, Emerson P. S. Falcão and Sebastião J. Melo on page 1531.
Fábio C. de Souza; Larissa F. Brito; Marcos T. Silva; Michelle A. Sugimoto; Ana Cristina S. Pinto; Patrícia D. O. de Almeida; Rodrigo O. S. Souza; Renyer A. Costa; Fernanda Guilhon-Simplicio ; Almir G. Wanderley; Kelson M. T. de Oliveira; Lirlândia P. Sousa; Valdir F. da Veiga-Junior ; Emerson S. Lima
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Pleurisy inhibition and gastroprotective in vivo effects, in vitro cytotoxicity, inhibition of tumor necrosis factor (TNF) and in silico assays (docking with enzyme cyclooxygenase (COX)) were performed to the novel hybrid of ibuprofen and 3-hydroxy-copalic acid isolated from copaiba oil.
Jeanifer Caverzan ; Marcelo B. de Jesus ; Nelson Durán
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Nanostructured lipid carriers loaded with 17-α-estradiol in skin application accumulate into the hair follicle.
Benedicto A. V. Lima; Rodrigo S. Corrêa ; Angélica E. Graminha; Jaldyr J. G. Varela Júnior; Albérico B. F. da Silva; Javier Ellena; Thales E. M. Silva; Alzir A. Batista
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RuII/diphosphine-based complexes are cytotoxic against tumor cells.
Adriano F. de Sousa; Elisane Longhinotti ; Antoninho Valentini; Izaura C. N. Diógenes
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Chromatographic monitoring of the kinetic isotope effect on the furfural conversion to 2-methylfuran over a Ru/RuOx/C catalyst indicated the hydrodeoxygenation occurs through a two-step mechanism comprising of an initial metal-mediated hydrogenation followed by hydrogenolysis via ring activation.
Lenize F. Maia; Isabela M. R. Rimulo; Vanessa E. de Oliveira; Júlio A. F. Arvellos; Luiz A. S. Costa ; Howell G. M. Edwards; Luiz F. C. de Oliveira
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Raman spectroscopy data of bixin in different solvents are used in order to understand the behavior of the main vibrational modes.
Elisandra Scapin ; Magale K. D. Rambo ; Guenther C. C. Viana; Mariana S. Borges ; Michele C. D. Rambo; Cláudio Carneiro
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Evaluation of pequi bark (Caryocar brasiliensis Camb.), a typical Brazilian cerrado biomass, as potential biomass in the production of different chemical platforms in the biorefinery context.
Bárbara C. R. Araujo; Felipe S. Carvalho; Maria Betânia F. Marques; João Pedro Braga; Rita C. O. Sebastião
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Neural networks treat differential scanning calorimetry (DSC) data with better precision than conventional algorithms.
Isabel J. Bejarano-Alva; Gisele A. M. Hirata; Klicia A. Sampaio; Eduardo A. C. Batista; Antonio J. A. Meirelles
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Study of optimal parameters for the ethanolysis reaction taking into account the influence of the heterogeneous catalyst pretreatment on the conversion results.
Thaís A. Cosendey; Antônio A. Neves; Liany D. L. Miranda; Maria E. L. R. de Queiroz ; André F. de Oliveira ; Efraim L. Reis; Wesley L. Gabriel
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The multivariate curve resolution-alternating least squares (MCR-ALS) extract and recover overlapping information provided by UV-Vis spectroscopy. The extracted information shows rapid N-demethylations and oxidative processes of the methylene blue molecule leading to thionine formation and other byproducts. Subsequent mineralization of these compounds occurs slowly.
Paulo R. R. Mesquita ; Laiane C. Pena; Fábio N. dos Santos ; Camilo C. de Oliveira; Jairo T. Magalhães-Junior; Antonio S. Nascimento; Frederico M. Rodrigues
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The "Tommy Atkins", "palmer", "espada" and "Carlota" mango's cultivars have different odors in green and ripe stages that are characterized by profiles of their volatiles compounds, and as demonstrated in the principal component analysis (PCA) score plot, the discrimination of the four mango varieties was found through analyses by headspace solid-phase microextraction gas chromatography mass spectrometry (HS-SPME/GC-MS).
Gabriela F. D. Santos; Nicolas S. Anjos; Miguel M. Gibeli; Guilherme A. Silva; Pâmela C. S. Fernandes; Everton S. C. Fiorentino; Luiz S. Longo Jr.
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The use of new rare earth triflates as catalyst for Groebke-Blackburn-Bienaymé multicomponent reaction for the synthesis of imidazo[1,2-a]pyridines and imidazo[2,1-b]thiazoles was investigated.
Joaly S. S. O. Lima; Ivaldo S. Gomes; Uillian M. F. M. Cerqueira; Paulo L. S. Carneiro; Hélio R. Sousa Filho; Raildo M. de Jesus; Marcos A. Bezerra
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Evaluation of metal concentrations in litter from Caatinga regions in southwest Bahia, Brazil.
Ben-Hur R. F. Gonçalves; Grazielly J. Silva; Josane C. de Jesus; Daniele G. Conceição; Leandro S. Santos; Sibelli P. B. Ferrão
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Mid-infrared spectroscopy (MID), chemical composition and physicochemical characteristics associated with chemometrics for rapid verification and prediction of cow's milk in buffalo's milk.
Rafaela C. Bueno; Angélica P. P. Tonin; Camila B. Poliseli; Nayane B. M. Sinosaki; Claudio C. Oliveira; Jesuí V. Visentainer ; Marcos A. S. Ribeiro; Valquíria M. Silva; Eduardo C. Meurer
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Monitoring of ethyl carbamate in sugar cane spirit from industrial distilleries in Brazil by electrospray ionization mass spectrometry (ESI-MS/MS).
Marina Dikunets ; Grigory Dudko ; Pavel Glagovsky; Ilgar Mamedov
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Simple sample preparation including protein precipitation and liquid-liquid extraction with 2-aminoethyl diphenylborinate with further liquid chromatography-tandem mass spectrometry (LC-MS/MS) technique were utilized for plasma catecholamines and metanephrines quantification within a single run.
Geraldo S. Gonçalves Neto; Romário P. da Costa; Camila L. Zanini; Anna Caroline C. Aguiar; Juliana O. de Souza; Guilherme E. de Souza; Richele P. Severino; Quezia B. Cass ; Fábio C. Cruz; Glaucius Oliva; Rafael V. C. Guido ; Lorena R. F. de Sousa
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Using ultra-high-performance liquid chromatography (UHPLC) coupled with high-resolution mass spectrometry (LC-HRMS) for chemical fingerprint of Q. grandiflora fruits and stems with antiplasmodial activity.
Aline C. Elias; Silvia V. F. Castro; Rodrigo A. A. Muñoz ; Sidnei G. Silva
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A novel analytical procedure for free and total manganese determination.
Augusto F. S. de Oliveira ; Simone F. P. Pereira; Thiago M. e Silva; Ronaldo M. Rocha; Hemilton C. da Costa; Cleber S. e Silva; Daniel P. Nogueira; Davis C. dos Santos; Luciana P. Santos
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Non-carcinogenic risk and hazard index associated with the consumption of water contaminated with lead in children from communities near industrial areas in the Brazilian Amazon.
Dan-Dan Wang; Zhi-Heng Lu; Mei-Nan O. Yang; Hao-Ming Guo; Zhong-Hua Yang
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Procedures for magnetic solid-phase extraction.
Minéia A. M. de Andrade; Adnívia S. C. Monteiro; Erik S. J. Gontijo ; Carolina C. Bueno; João C. A. Macedo; Elidiane C. Rangel; Darllene S. Melo; José I. Z. Montero; André H. Rosa
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Biochar produced by pyrolysis of sugarcane bagasse had good removal efficiency of CuII, CdII, CrIII, NiII, PbII and ZnII ions from aqueous solutions.
Zenaide S. Monte ; Daniela M. A. F. Navarro; Júlio C. R. O. F. Aguiar; Jessica S. Nascimento; Marcus T. Scotti ; Luciana Scotti; Renata P. C. Barros; Aline C. S. Santos; Valéria R. A. Pereira; Emerson P. S. Falcão; Sebastião J. Melo
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3D molecular fields calculated with water (cyan) hydrophilic regions and probe (green) lipophilic regions for compounds 3d and 5d.
Patrick T. Gormley; Stephen J. Geier; Christopher M. Vogels; B. Ninh Khuong; Tyson J. MacCormack; Jason D. Masuda; Stephen A. Westcott
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We have prepared a family of substituted pentacyclic oxadiazadiborinane derivatives from the condensation of carbohydrazide with ortho-formylphenyl boronic acid derivatives containing various chemical and physical properties. All new complexes have been characterized fully and their antimicrobial activities examined using chitosan films.
Online version ISSN 1678-4790 Printed version ISSN 0103-5053
Journal of the Brazilian Chemical Society
JBCS Editorial and Publishing Office
University of Campinas - UNICAMP
13083-970 Campinas-SP, Brazil
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